ergo
integrals_1el_kinetic.cc File Reference

Code for 1-electron integrals, computation of kinetic-energy matrix T. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_1el_kinetic.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "box_system.h"
#include "multipole.h"
#include "integrals_2el_single.h"
#include "integrals_1el_single.h"
#include "basis_func_pair_list_1el.h"

Functions

static void do_derivative_of_simple_prim (const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
 
ergo_real simplePrimTintegral (const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
 Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2. More...
 
int compute_T_matrix_sparse_linear (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
 
int compute_T_matrix_full (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
 

Variables

static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12
 

Detailed Description

Code for 1-electron integrals, computation of kinetic-energy matrix T.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_T_matrix_full()

int compute_T_matrix_full ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
ergo_real result 
)

◆ compute_T_matrix_sparse_linear()

◆ do_derivative_of_simple_prim()

static void do_derivative_of_simple_prim ( const DistributionSpecStruct prim,
DistributionSpecStruct resultList,
int  coord 
)
static

◆ simplePrimTintegral()

ergo_real simplePrimTintegral ( const DistributionSpecStruct prim1,
const DistributionSpecStruct prim2,
int  coord,
ergo_real  threshold 
)

Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2.

Note that this function is not strict wrt the effectiveThreshold parameter, the approximation is only proportional to its value but it can exceed it.

References DistributionSpecStruct::coeff, compute_integral_of_simple_prim(), do_derivative_of_simple_prim(), do_output(), get_product_simple_prims(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.

Referenced by compute_T_matrix_sparse_linear().

Variable Documentation

◆ MATRIX_ELEMENT_THRESHOLD_VALUE

const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12
static